3-[4-[(2S,5S)-5-[(4-chlorophenyl)methyl]-2-(2-methylpropyl)morpholin-4-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine

C22H33ClN6O — CID 126642097

IUPAC3-[4-[(2S,5S)-5-[(4-chlorophenyl)methyl]-2-(2-methylpropyl)morpholin-4-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine
SMILESCC(C)C[C@H]1CN(C2CCN(c3n[nH]c(N)n3)CC2)[C@@H](Cc2ccc(Cl)cc2)CO1
InChIInChI=1S/C22H33ClN6O/c1-15(2)11-20-13-29(19(14-30-20)12-16-3-5-17(23)6-4-16)18-7-9-28(10-8-18)22-25-21(24)26-27-22/h3-6,15,18-20H,7-14H2,1-2H3,(H3,24,25,26,27)/t19-,20-/m0/s1
InChIKeyJUBVZHROMXPRJA-PMACEKPBSA-N
MW433.00 g/mol
LogP3.37
Rot. Bonds6

About 3-[4-[(2S,5S)-5-[(4-chlorophenyl)methyl]-2-(2-methylpropyl)morpholin-4-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine

3-[4-[(2S,5S)-5-[(4-chlorophenyl)methyl]-2-(2-methylpropyl)morpholin-4-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine (PubChem CID 126642097) has the molecular formula C22H33ClN6O and a molecular weight of 433.00 g/mol. Its IUPAC name is 3-[4-[(2S,5S)-5-[(4-chlorophenyl)methyl]-2-(2-methylpropyl)morpholin-4-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine.

Molecular Properties

Compound Name3-[4-[(2S,5S)-5-[(4-chlorophenyl)methyl]-2-(2-methylpropyl)morpholin-4-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine
PubChem CID126642097
Molecular FormulaC22H33ClN6O
Molecular Weight433.00 g/mol
Exact Mass432.24
IUPAC Name3-[4-[(2S,5S)-5-[(4-chlorophenyl)methyl]-2-(2-methylpropyl)morpholin-4-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine
SMILESCC(C)C[C@H]1CN(C2CCN(c3n[nH]c(N)n3)CC2)[C@@H](Cc2ccc(Cl)cc2)CO1
InChIInChI=1S/C22H33ClN6O/c1-15(2)11-20-13-29(19(14-30-20)12-16-3-5-17(23)6-4-16)18-7-9-28(10-8-18)22-25-21(24)26-27-22/h3-6,15,18-20H,7-14H2,1-2H3,(H3,24,25,26,27)/t19-,20-/m0/s1
InChIKeyJUBVZHROMXPRJA-PMACEKPBSA-N
XLogP3.37
TPSA83.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.00
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-[4-[(2S,5S)-5-[(4-chlorophenyl)methyl]-2-(2-methylpropyl)morpholin-4-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(2S,5S)-5-[(4-chlorophenyl)methyl]-2-(2-methylpropyl)morpholin-4-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine?
The IUPAC name of 3-[4-[(2S,5S)-5-[(4-chlorophenyl)methyl]-2-(2-methylpropyl)morpholin-4-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine (CID 126642097) is 3-[4-[(2S,5S)-5-[(4-chlorophenyl)methyl]-2-(2-methylpropyl)morpholin-4-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine.
What is the SMILES notation for 3-[4-[(2S,5S)-5-[(4-chlorophenyl)methyl]-2-(2-methylpropyl)morpholin-4-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine?
The canonical SMILES for 3-[4-[(2S,5S)-5-[(4-chlorophenyl)methyl]-2-(2-methylpropyl)morpholin-4-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine is CC(C)C[C@H]1CN(C2CCN(c3n[nH]c(N)n3)CC2)[C@@H](Cc2ccc(Cl)cc2)CO1.
What is the InChIKey of 3-[4-[(2S,5S)-5-[(4-chlorophenyl)methyl]-2-(2-methylpropyl)morpholin-4-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine?
The InChIKey is JUBVZHROMXPRJA-PMACEKPBSA-N. The full InChI is InChI=1S/C22H33ClN6O/c1-15(2)11-20-13-29(19(14-30-20)12-16-3-5-17(23)6-4-16)18-7-9-28(10-8-18)22-25-21(24)26-27-22/h3-6,15,18-20H,7-14H2,1-2H3,(H3,24,25,26,27)/t19-,20-/m0/s1.
What are the key properties of 3-[4-[(2S,5S)-5-[(4-chlorophenyl)methyl]-2-(2-methylpropyl)morpholin-4-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine?
3-[4-[(2S,5S)-5-[(4-chlorophenyl)methyl]-2-(2-methylpropyl)morpholin-4-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine has a molecular weight of 433.00 g/mol, XLogP of 3.37, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(2S,5S)-5-[(4-chlorophenyl)methyl]-2-(2-methylpropyl)morpholin-4-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine is sourced from PubChem (CID 126642097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).